valifenalate_CONF14_gas

Title:	valifenalate_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398659
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF14_gas
Cl	-6.555680	0.968302	-0.708781
O	1.037731	-2.710526	0.303551
O	2.979628	2.013413	-0.739366
O	0.768503	-1.466142	3.277156
O	1.069895	1.383035	-1.757867
O	1.892117	0.028884	2.050338
N	-0.130693	-0.865006	-0.286098
N	2.631880	-0.135003	-1.095122
C	1.902451	-1.321209	-1.495438
C	2.862589	-2.446480	-1.899692
C	-1.036789	-0.872461	0.837358
C	0.905051	-1.727412	-0.397588
C	3.941437	-2.747641	-0.860695
C	3.501814	-2.125923	-3.247799
C	-0.509613	0.012824	1.990060
C	-2.413546	-0.411788	0.426110
C	2.133366	1.113533	-1.231245
C	-2.603026	0.791486	-0.247460
C	-3.529853	-1.173514	0.744426
C	0.854847	-0.443902	2.434541
C	-3.871178	1.220046	-0.601271
C	-4.807163	-0.756306	0.403668
C	2.550625	3.381222	-0.661359
C	-4.969628	0.441062	-0.271212
C	3.814355	4.212695	-0.574966
C	1.642372	3.578541	0.539594
C	1.982168	-2.117788	3.626206
H	1.318863	-1.049835	-2.380186
H	2.250528	-3.345349	-2.013196
H	-1.102125	-1.900861	1.195607
H	-0.117691	-0.048601	-0.884042
H	4.676518	-1.941717	-0.792881
H	4.495380	-3.641016	-1.150205
H	3.523727	-2.926887	0.127265
H	4.096127	-1.212390	-3.196423
H	2.752785	-1.991292	-4.029779
H	4.164792	-2.932508	-3.563061
H	3.370550	-0.251413	-0.419490
H	-0.440659	1.048545	1.654196
H	-1.219280	-0.029670	2.817953
H	-1.757501	1.416762	-0.513469
H	-3.404988	-2.114878	1.265275
H	-4.004587	2.153149	-1.130704
H	-5.666969	-1.361279	0.655613
H	2.009677	3.637743	-1.575599
H	4.460860	4.042150	-1.435480
H	4.379735	3.986161	0.329846
H	3.558795	5.271980	-0.554129
H	1.379885	4.632196	0.639431
H	0.714266	3.018258	0.434016
H	2.134042	3.258368	1.458558
H	2.674247	-1.442082	4.129060
H	1.705556	-2.922310	4.301975
H	2.465314	-2.537161	2.744238

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.727718
O2	C12	1.214789
O3	C23	1.435629
O3	C17	1.329620
O4	C20	1.327565
O4	C27	1.421077
O5	C17	1.216936
O6	C20	1.202941
N7	H31	1.012039
N7	C12	1.352383
N7	C11	1.443336
N8	C17	1.351254
N8	H38	1.007801
N8	C9	1.448932
C9	C10	1.533467
C9	C12	1.537882
C9	H28	1.094074
C10	C14	1.526027
C10	H29	1.093374
C10	C13	1.527785
C11	H30	1.090971
C11	C16	1.508908
C11	C15	1.546081
C13	H33	1.090315
C13	H34	1.087509
C13	H32	1.092912
C14	H35	1.091050
C14	H37	1.090646
C14	H36	1.091175
C15	H39	1.090998
C15	H40	1.091256
C15	C20	1.505959
C16	C19	1.388414
C16	C18	1.391929
C18	C21	1.384578
C18	H41	1.084732
C19	H42	1.083070
C19	C22	1.386254
C21	H43	1.081101
C21	C24	1.386487
C22	H44	1.081080
C22	C24	1.384033
C23	C25	1.515198
C23	H45	1.092823
C23	C26	1.518600
C25	H48	1.089876
C25	H47	1.090714
C25	H46	1.089742
C26	H50	1.089240
C26	H49	1.090438
C26	H51	1.090296
C27	H53	1.086478
C27	H52	1.090144
C27	H54	1.089574

Total SCF energy

	Value	Units
Total Energy	-1686.33407222	Eh
Nuclear Repulsion	2824.03505974	Eh
Electronic Energy	-4510.36913196	Eh
One Electron Energy	-7923.67329010	Eh
Two Electron Energy	3413.30415814	Eh
Potential Energy	-3366.72460634	Eh
Kinetic Energy	1680.39053412	Eh
Virial Ratio	2.00353700
Dispersion correction	-0.031663709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.36074	-44.73733	0.62342
y	-0.09154	0.39300	0.30145
z	-0.65316	1.16438	0.51122
μ [Debye]			2.18781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33407222	Eh
Final Single Point Energy	-1686.36573593
Nuclear Repulsion	2824.03505974	Eh
Dispersion correction	-0.031663709	Eh

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